3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-0.2826 -1.5756 -0.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -0.1480 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2131 1.8660 0.8861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1653 2.9643 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 -0.1938 -0.2637 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0238 -1.5578 -0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7798 0.8702 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 0.6750 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -0.5083 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 0.1400 -1.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9531 -2.0646 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 -0.8453 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5546 1.8536 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 -1.4758 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 -2.3023 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -0.5738 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4358 1.1325 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 0.1339 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -1.3878 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 -2.1897 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -3.0321 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -1.5426 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 0.0350 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 2.1083 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 1.6755 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 0.7106 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2217 -0.7911 1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -1.7350 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -2.3934 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 3.7166 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 26 1 0 0 0 0
3 7 2 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-6-ethyl-3-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-2H-pyran-4-one
4.2 InChl
InChI=1S/C10H16O4/c1-4-8-7(5-11)9(12)10(3,13)6(2)14-8/h6,11,13H,4-5H2,1-3H3/t6-,10+/m1/s1
4.3 InChlKey
HKKSFASXHWFMMU-LDWIPMOCSA-N
4.4 Canonical SMILES
CCC1=C(C(=O)[C@@]([C@H](O1)C)(C)O)CO
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
